5-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole

C12H9ClF3NOS — CID 112641156

IUPAC5-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
SMILESFC(F)(F)c1cc(CCl)ccc1OCc1cncs1
InChIInChI=1S/C12H9ClF3NOS/c13-4-8-1-2-11(10(3-8)12(14,15)16)18-6-9-5-17-7-19-9/h1-3,5,7H,4,6H2
InChIKeyGERJMOZHBHBVIB-UHFFFAOYSA-N
MW307.72 g/mol
LogP4.48
Rot. Bonds4

About 5-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole

5-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole (PubChem CID 112641156) has the molecular formula C12H9ClF3NOS and a molecular weight of 307.72 g/mol. Its IUPAC name is 5-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
PubChem CID112641156
Molecular FormulaC12H9ClF3NOS
Molecular Weight307.72 g/mol
Exact Mass307.00
IUPAC Name5-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
SMILESFC(F)(F)c1cc(CCl)ccc1OCc1cncs1
InChIInChI=1S/C12H9ClF3NOS/c13-4-8-1-2-11(10(3-8)12(14,15)16)18-6-9-5-17-7-19-9/h1-3,5,7H,4,6H2
InChIKeyGERJMOZHBHBVIB-UHFFFAOYSA-N
XLogP4.48
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.72
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]pyridine
CID 104799161
4-(chloromethyl)-1-propoxy-2-(trifluoromethyl)benzene
CID 63320761
1-[3-chloro-4-(1,3-thiazol-5-ylmethoxy)phenyl]-N-methylmethanamine
CID 112640373
4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxane
CID 63320632
[4-methoxy-3-(1,3-thiazol-5-ylmethoxy)phenyl]methanamine
CID 112640286
4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene
CID 55224005
5-[(2-chlorophenoxy)methyl]-1,3-thiazole
CID 112644769
4-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)benzene
CID 115942949
4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
CID 63534406
[4-[(2-methyl-1,3-thiazol-5-yl)methoxy]-3-(trifluoromethyl)phenyl]methanamine
CID 63319479
N-[[3-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine
CID 107687349
5-[(5-fluoro-2-methylphenoxy)methyl]-1,3-thiazole
CID 102990539

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
The IUPAC name of 5-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole (CID 112641156) is 5-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 5-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 5-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole is FC(F)(F)c1cc(CCl)ccc1OCc1cncs1.
What is the InChIKey of 5-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
The InChIKey is GERJMOZHBHBVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NOS/c13-4-8-1-2-11(10(3-8)12(14,15)16)18-6-9-5-17-7-19-9/h1-3,5,7H,4,6H2.
What are the key properties of 5-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
5-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole has a molecular weight of 307.72 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 112641156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).